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NdY3(PuTe3)2

Alexandria ALEX

Alex-ID: agm048659863 · Space group: C2/m (#12)

Basic Information

Formula
NdY3(PuTe3)2
Alex-ID
agm048659863
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.66
ų
Cell a
7.6108
Å
Cell b
7.6108
Å
Cell c
7.6832
Å
α angle
80.49
°
β angle
99.51
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3(PuTe3)2
Nd
1.00 · 8.3%
Y
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.2808
eV/atom
Corrected total energy
-87.0451
eV
Raw total energy
-87.0451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
23.6276
Total magnetisation
12.0559
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NdYTe2 YPuTe2

Computed at

2025-02-03 09:41:16

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048659863).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm048659863
data_agm048659863
_cell_length_a     7.61085
_cell_length_b     7.61085
_cell_length_c     7.68317
_cell_angle_alpha  80.48651
_cell_angle_beta   99.51349
_cell_angle_gamma  59.97709
_cell_volume       363.65649
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.16421 0.16421 0.50000 1.00000
  Y2 Y 0.83579 0.83579 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.33271 0.33271 0.00000 1.00000
  Pu2 Pu 0.66729 0.66729 0.00000 1.00000
  Te1 Te 0.42330 0.91403 0.25695 1.00000
  Te2 Te 0.25286 0.74714 0.74475 1.00000
  Te3 Te 0.57670 0.08597 0.74305 1.00000
  Te4 Te 0.08597 0.57670 0.25695 1.00000
  Te5 Te 0.74714 0.25286 0.25525 1.00000
  Te6 Te 0.91403 0.42330 0.74305 1.00000
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